Q104910045

[object Object]
Name1-{3-[(3-amino-3-carboxy-2-hydroxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid
WikidataQ104910045
Mol. formulaC12H21N3O7
CAS registry number-
Mol. weight319.3115

Representations

Temporary LOTUS idLTS0026206
Name1-{3-[(3-amino-3-carboxy-2-hydroxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid
Canonical SMILESNC(C(=O)O)C(O)CNC(CCN1CCC1C(=O)O)C(=O)O
2D SMILESNC(C(=O)O)C(O)CNC(CCN1CCC1C(=O)O)C(=O)O
IUPAC name1-{3-[(3-amino-3-carboxy-2-hydroxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid
InChIInChI=1S/C12H21N3O7/c13-9(12(21)22)8(16)5-14-6(10(17)18)1-3-15-4-2-7(15)11(19)20/h6-9,14,16H,1-5,13H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyAEFGUQJJQWSYJR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygonaceae  Fagopyrum  Fagopyrum esculentum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Amino acids and PeptidesSmall peptidesAminoacids

Molecular Properties

Total atom number43
Heavy atom number22
Bond count22
Number of carbons12
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.82
Alogp-2.38
Alogp25.66
Apol 44.0367
Bpol 27.8113
EccentricConnectivityIndexDescriptor 406
FmfDescriptor 0.1818
Fsp3 0.75
FragmentComplexityDescriptor 1387.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1217
Xlogp -4.976
ZagrebIndex 104
TopoPSA 173.42